Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
1047 |
1001 |
2.89 |
|
|
|
2 |
A |
770 |
736 |
53.02 |
|
|
|
3 |
A |
504 |
482 |
2.95 |
|
|
|
4 |
A |
225 |
215 |
0.28 |
|
|
|
5 |
B |
852 |
815 |
83.90 |
|
|
|
6 |
B |
608 |
581 |
21.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2002.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1914.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.